R LATTICE,NONEQUIV.ATOMS 7 167 R-3c MODE OF CALC=RELA unit=bohr 14.390643 14.390643 81.318696 90.000000 90.000000120.000000 ATOM -1: X=0.11570000 Y=0.37791000 Z=0.84980000 MULT=12 ISPLIT= 8 -1: X=0.88430000 Y=0.62209000 Z=0.15020000 -1: X=0.37791000 Y=0.84980000 Z=0.11570000 -1: X=0.62209000 Y=0.15020000 Z=0.88430000 -1: X=0.61570000 Y=0.34980000 Z=0.87791000 -1: X=0.38430000 Y=0.65020000 Z=0.12209000 -1: X=0.84980000 Y=0.11570000 Z=0.37791000 -1: X=0.15020000 Y=0.88430000 Z=0.62209000 -1: X=0.34980000 Y=0.87791000 Z=0.61570000 -1: X=0.65020000 Y=0.12209000 Z=0.38430000 -1: X=0.87791000 Y=0.61570000 Z=0.34980000 -1: X=0.12209000 Y=0.38430000 Z=0.65020000 Pd NPT= 781 R0=.000010000 RMT= 2.44 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.20810000 Y=0.48651000 Z=0.85790000 MULT=12 ISPLIT= 8 -2: X=0.79190000 Y=0.51349000 Z=0.14210000 -2: X=0.48651000 Y=0.85790000 Z=0.20810000 -2: X=0.51349000 Y=0.14210000 Z=0.79190000 -2: X=0.70810000 Y=0.35790000 Z=0.98651000 -2: X=0.29190000 Y=0.64210000 Z=0.01349000 -2: X=0.85790000 Y=0.20810000 Z=0.48651000 -2: X=0.14210000 Y=0.79190000 Z=0.51349000 -2: X=0.35790000 Y=0.98651000 Z=0.70810000 -2: X=0.64210000 Y=0.01349000 Z=0.29190000 -2: X=0.98651000 Y=0.70810000 Z=0.35790000 -2: X=0.01349000 Y=0.29190000 Z=0.64210000 Pd NPT= 781 R0=.000010000 RMT= 2.44 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.21880000 Y=0.21880000 Z=0.21880000 MULT= 4 ISPLIT= 4 -3: X=0.78120000 Y=0.78120000 Z=0.78120000 -3: X=0.71880000 Y=0.71880000 Z=0.71880000 -3: X=0.28120000 Y=0.28120000 Z=0.28120000 Pd NPT= 781 R0=.000010000 RMT= 2.44 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.06200000 Y=0.06200000 Z=0.06200000 MULT= 4 ISPLIT= 4 -4: X=0.93800000 Y=0.93800000 Z=0.93800000 -4: X=0.56200000 Y=0.56200000 Z=0.56200000 -4: X=0.43800000 Y=0.43800000 Z=0.43800000 Pd NPT= 781 R0=.000010000 RMT= 2.44 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.56890000 Y=0.93110000 Z=0.25000000 MULT= 6 ISPLIT= 8 -5: X=0.43110000 Y=0.06890000 Z=0.75000000 -5: X=0.93110000 Y=0.25000000 Z=0.56890000 -5: X=0.06890000 Y=0.75000000 Z=0.43110000 -5: X=0.25000000 Y=0.56890000 Z=0.93110000 -5: X=0.75000000 Y=0.43110000 Z=0.06890000 Sb NPT= 781 R0=.000010000 RMT= 2.44 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.15700000 Y=0.15700000 Z=0.15700000 MULT= 4 ISPLIT= 4 -6: X=0.84300000 Y=0.84300000 Z=0.84300000 -6: X=0.65700000 Y=0.65700000 Z=0.65700000 -6: X=0.34300000 Y=0.34300000 Z=0.34300000 Sb NPT= 781 R0=.000010000 RMT= 2.44 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -7: X=0.50000000 Y=0.50000000 Z=0.50000000 Sb NPT= 781 R0=.000010000 RMT= 2.44 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000